GeoPacker: A novel deep learning framework for protein side‐chain modeling

Atomic interactions play essential roles in protein folding, structure stabilization, and function performance. Recent advances in deep learning-based methods have achieved impressive success not only in protein structure prediction, but also in protein sequence design. However, highly efficient and accurate protein side-chain prediction methods that can give detailed atomic interactions are still lacking. In the present study, we developed a deep learning based method, GeoPacker, that uses geometric deep learning coupled ResNet for protein side-chain modeling. GeoPacker explicitly represents atomic interactions with rotational and translational invariance for information extraction of relative locations. GeoPacker outperformed the state-of-the-art energy function-based methods in side-chain structure prediction accuracy and runs about 10 and 700 times faster than the deep learning-based method DLPacker and OPUS-rota4 with comparable prediction accuracy, respectively. The performance of GeoPacker does not depend on the secondary structures that the residues belong to. GeoPacker gives highly accurate predictions for buried residues in the protein core as well as protein-protein interface, making it a useful tool for protein structure modeling, protein, and interaction design.